Al3x 3

The al3x3 simulation cell comprises a 270-atom sapphire surface, with a vacuum gap. There are only 2 k-points, so it is a good test of the performance of CASTEP's other parallelisation strategies.

Input files

  • al3x3.tgz Input cell and param files, plus the relevant pseudopotentials
Image of the al3x3 simulation cell, repeated twice in each direction

The image was rendered using jmol.